MassBank MassBank Search Contents Download

MassBank Record: PT209623

2-methylbutanedioic acid, 1,2-Propanedicarboxylic acid, 2-Methylbutanedioic acid, Propane-1,2-dicarboxylic Acid, Pyrotartaric Acid, 2-Methylsuccinate, Methylsuccinic acid ; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PT209623
RECORD_TITLE: 2-methylbutanedioic acid, 1,2-Propanedicarboxylic acid, 2-Methylbutanedioic acid, Propane-1,2-dicarboxylic Acid, Pyrotartaric Acid, 2-Methylsuccinate, Methylsuccinic acid ; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-methylbutanedioic acid
CH$NAME: 1,2-Propanedicarboxylic acid
CH$NAME: 2-Methylbutanedioic acid
CH$NAME: Propane-1,2-dicarboxylic Acid
CH$NAME: Pyrotartaric Acid
CH$NAME: 2-Methylsuccinate
CH$NAME: Methylsuccinic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Succinic acid
CH$FORMULA: C5H8O4
CH$EXACT_MASS: 132.115
CH$SMILES: CC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 498-21-5
CH$LINK: INCHIKEY WXUAQHNMJWJLTG-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 131.03446

PK$SPLASH: splash10-0019-9400000000-40a1055d8102e323a077
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  87.0453 193.2 999
  131.0345 99.16 513
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze